1,1,1-trifluoropropan-2-yl 1-[(5,6-dichloro-1H-indol-2-yl)methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate

C21H24Cl2F3N3O2 — CID 158840273

IUPAC1,1,1-trifluoropropan-2-yl 1-[(5,6-dichloro-1H-indol-2-yl)methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate
SMILESCC(OC(=O)N1CCC2(CCCN2Cc2cc3cc(Cl)c(Cl)cc3[nH]2)CC1)C(F)(F)F
InChIInChI=1S/C21H24Cl2F3N3O2/c1-13(21(24,25)26)31-19(30)28-7-4-20(5-8-28)3-2-6-29(20)12-15-9-14-10-16(22)17(23)11-18(14)27-15/h9-11,13,27H,2-8,12H2,1H3
InChIKeyOVKVVLBDDPYRCV-UHFFFAOYSA-N
MW478.34 g/mol
LogP5.99
Rot. Bonds3

About 1,1,1-trifluoropropan-2-yl 1-[(5,6-dichloro-1H-indol-2-yl)methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate

1,1,1-trifluoropropan-2-yl 1-[(5,6-dichloro-1H-indol-2-yl)methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate (PubChem CID 158840273) has the molecular formula C21H24Cl2F3N3O2 and a molecular weight of 478.34 g/mol. Its IUPAC name is 1,1,1-trifluoropropan-2-yl 1-[(5,6-dichloro-1H-indol-2-yl)methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate.

Molecular Properties

Compound Name1,1,1-trifluoropropan-2-yl 1-[(5,6-dichloro-1H-indol-2-yl)methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate
PubChem CID158840273
Molecular FormulaC21H24Cl2F3N3O2
Molecular Weight478.34 g/mol
Exact Mass477.12
IUPAC Name1,1,1-trifluoropropan-2-yl 1-[(5,6-dichloro-1H-indol-2-yl)methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate
SMILESCC(OC(=O)N1CCC2(CCCN2Cc2cc3cc(Cl)c(Cl)cc3[nH]2)CC1)C(F)(F)F
InChIInChI=1S/C21H24Cl2F3N3O2/c1-13(21(24,25)26)31-19(30)28-7-4-20(5-8-28)3-2-6-29(20)12-15-9-14-10-16(22)17(23)11-18(14)27-15/h9-11,13,27H,2-8,12H2,1H3
InChIKeyOVKVVLBDDPYRCV-UHFFFAOYSA-N
XLogP5.99
TPSA48.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.34
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1,1,1-trifluoropropan-2-yl 1-[(5,6-dichloro-1H-indol-2-yl)methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

US11142526, Example 11
CID 137524434
US11142526, Example 110
CID 137532995
US11142526, Example 111
CID 137533003
US11142526, Example 52
CID 137533021
US11142526, Example 58
CID 137533046
US11142526, Example 48
CID 137533061
US11142526, Example 45
CID 137533062
US11142526, Example 112
CID 137533172
US11142526, Example 224
CID 137533215
Ethyl 6-chloro-1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 11234128
Ethyl 6-chloro-1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 11486060
Ethyl 6-chloro-1-(2-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 57888013

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoropropan-2-yl 1-[(5,6-dichloro-1H-indol-2-yl)methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate?
The IUPAC name of 1,1,1-trifluoropropan-2-yl 1-[(5,6-dichloro-1H-indol-2-yl)methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate (CID 158840273) is 1,1,1-trifluoropropan-2-yl 1-[(5,6-dichloro-1H-indol-2-yl)methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate.
What is the SMILES notation for 1,1,1-trifluoropropan-2-yl 1-[(5,6-dichloro-1H-indol-2-yl)methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate?
The canonical SMILES for 1,1,1-trifluoropropan-2-yl 1-[(5,6-dichloro-1H-indol-2-yl)methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate is CC(OC(=O)N1CCC2(CCCN2Cc2cc3cc(Cl)c(Cl)cc3[nH]2)CC1)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoropropan-2-yl 1-[(5,6-dichloro-1H-indol-2-yl)methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate?
The InChIKey is OVKVVLBDDPYRCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24Cl2F3N3O2/c1-13(21(24,25)26)31-19(30)28-7-4-20(5-8-28)3-2-6-29(20)12-15-9-14-10-16(22)17(23)11-18(14)27-15/h9-11,13,27H,2-8,12H2,1H3.
What are the key properties of 1,1,1-trifluoropropan-2-yl 1-[(5,6-dichloro-1H-indol-2-yl)methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate?
1,1,1-trifluoropropan-2-yl 1-[(5,6-dichloro-1H-indol-2-yl)methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate has a molecular weight of 478.34 g/mol, XLogP of 5.99, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoropropan-2-yl 1-[(5,6-dichloro-1H-indol-2-yl)methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 158840273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).